10752043
  -OEChem-05112413022D

 33 34  0     0  0  0  0  0  0999 V2000
    6.0682   -2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    1.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4109    2.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10752043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4OwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-4-pentyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-4-pentyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-4-pentylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-4-pentylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-oxidanyl-4-pentyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amyl-7-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3/c1-2-3-4-5-10-8-14(16)17-13-9-11(15)6-7-12(10)13/h6-9,15H,2-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RRAVEKRRIPEYPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
232.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC(=O)OC2=C1C=CC(=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC(=O)OC2=C1C=CC(=C2)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  15  8
10  14  8
11  15  8
13  16  8
14  17  8
16  17  8
7  11  8
7  9  8
9  10  8
9  13  8

$$$$